methyl 2-[4-(cyclopropylcarbamothioylamino)phenyl]acetate

C13H16N2O2S — CID 899609

IUPACmethyl 2-[4-(cyclopropylcarbamothioylamino)phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=S)NC2CC2)cc1
InChIInChI=1S/C13H16N2O2S/c1-17-12(16)8-9-2-4-10(5-3-9)14-13(18)15-11-6-7-11/h2-5,11H,6-8H2,1H3,(H2,14,15,18)
InChIKeyFSCCWBJLKASWLH-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.85
Rot. Bonds4

About methyl 2-[4-(cyclopropylcarbamothioylamino)phenyl]acetate

methyl 2-[4-(cyclopropylcarbamothioylamino)phenyl]acetate (PubChem CID 899609) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is methyl 2-[4-(cyclopropylcarbamothioylamino)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(cyclopropylcarbamothioylamino)phenyl]acetate
PubChem CID899609
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Namemethyl 2-[4-(cyclopropylcarbamothioylamino)phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=S)NC2CC2)cc1
InChIInChI=1S/C13H16N2O2S/c1-17-12(16)8-9-2-4-10(5-3-9)14-13(18)15-11-6-7-11/h2-5,11H,6-8H2,1H3,(H2,14,15,18)
InChIKeyFSCCWBJLKASWLH-UHFFFAOYSA-N
XLogP1.85
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 2-[4-(cyclopropylcarbamothioylamino)phenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(cyclopropylcarbamothioylamino)phenyl]acetate?
The IUPAC name of methyl 2-[4-(cyclopropylcarbamothioylamino)phenyl]acetate (CID 899609) is methyl 2-[4-(cyclopropylcarbamothioylamino)phenyl]acetate.
What is the SMILES notation for methyl 2-[4-(cyclopropylcarbamothioylamino)phenyl]acetate?
The canonical SMILES for methyl 2-[4-(cyclopropylcarbamothioylamino)phenyl]acetate is COC(=O)Cc1ccc(NC(=S)NC2CC2)cc1.
What is the InChIKey of methyl 2-[4-(cyclopropylcarbamothioylamino)phenyl]acetate?
The InChIKey is FSCCWBJLKASWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-17-12(16)8-9-2-4-10(5-3-9)14-13(18)15-11-6-7-11/h2-5,11H,6-8H2,1H3,(H2,14,15,18).
What are the key properties of methyl 2-[4-(cyclopropylcarbamothioylamino)phenyl]acetate?
methyl 2-[4-(cyclopropylcarbamothioylamino)phenyl]acetate has a molecular weight of 264.35 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(cyclopropylcarbamothioylamino)phenyl]acetate is sourced from PubChem (CID 899609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).